Conformational study of naringenin in the isolated and solvated states by semiempirical and AB Initio methods.
dc.contributor.author | Perry, Katia da Silva Peixoto | |
dc.contributor.author | Nagem, Tanus Jorge | |
dc.contributor.author | Almeida, Wagner Batista de | |
dc.date.accessioned | 2017-06-13T13:28:14Z | |
dc.date.available | 2017-06-13T13:28:14Z | |
dc.date.issued | 1999 | |
dc.description.abstract | Naringenin is a natural widespread flavanone occurring in different foodstuffs that presents several important biological activities. Although its properties are well documented, its mechanisms of action are still controversial. The present article reports a conformational analysis of naringenin, using the semiempirical AM1 and ab initio methods, at the Hartree-Fock level of theory. The 3-21G, 3-21G*, 6-31G, and 6-31G** basis sets were used. The electron correlation effects were included through the M011er-Plesset second-order perturbation theory. The solvation of naringenin has been investigated through the standard SCRF, the supermolecule (SM), and the combined SM/SCRF models. The results have shown that there are two degenerate forms of naringenin, differing mainly by the orientation of a hydroxyl group (C4'—OH). The energy barrier for the interconversion between them is ca. 6 kcal.mol-1, suggesting some conjugation between the p-system of the aromatic B ring and the hydroxyl group (C4'—OH). | pt_BR |
dc.identifier.citation | PERRY, L. da S. P.; NAGEM, T. J.; ALMEIDA, W. B. de. Conformational study of naringenin in the isolated and solvated states by semiempirical and AB Initio methods. Structural Chemistry, Hungria, v. 10, n.4, p. 227-284, 1999. Disponível em: <https://link.springer.com/article/10.1023/A:1022094901758>. Acesso em: 20 mai. 2017. | pt_BR |
dc.identifier.doi | https://doi.org/10.1023/A:1022094901758 | |
dc.identifier.issn | 1572-9001 | |
dc.identifier.uri | http://www.repositorio.ufop.br/handle/123456789/7945 | |
dc.identifier.uri2 | https://link.springer.com/article/10.1023/A:1022094901758 | pt_BR |
dc.language.iso | en_US | pt_BR |
dc.rights | restrito | pt_BR |
dc.subject | Naringenin | pt_BR |
dc.subject | Conformational analysis | pt_BR |
dc.subject | Solvation effects | pt_BR |
dc.title | Conformational study of naringenin in the isolated and solvated states by semiempirical and AB Initio methods. | pt_BR |
dc.type | Artigo publicado em periodico | pt_BR |